Hf6

ATOM INFO

Atomic coordinates [Å]

125
Hf6
C	-3.797300	-1.165700	2.989900
C	4.156200	-2.392300	1.605000
C	0.988900	1.652700	-4.713700
C	-4.156200	2.392300	1.605000
C	3.797300	1.165700	2.989900
C	-0.988900	-1.652700	-4.713700
C	-5.137600	-0.820800	3.330000
C	5.131000	-2.503400	2.637500
C	0.540300	1.558500	-6.061100
C	-5.131000	2.503400	2.637500
C	5.137600	0.820800	3.330000
C	-0.540300	-1.558500	-6.061100
H	-5.387600	-0.652900	4.377200
H	6.184700	-2.542800	2.362800
H	1.271200	1.351300	-6.843900
H	-6.184700	2.542800	2.362800
H	5.387600	0.652900	4.377200
H	-1.271200	-1.351300	-6.843900
C	4.745500	-2.551600	3.968800
C	0.805600	-1.711900	-6.384100
C	6.100500	0.693100	2.342100
C	-0.805600	1.711900	-6.384100
C	-4.745500	2.551600	3.968800
C	-6.100500	-0.693100	2.342100
H	5.501300	-2.631900	4.750200
H	1.118800	-1.623400	-7.426400
H	7.122000	0.422600	2.609800
H	-1.118800	1.623400	-7.426400
H	-5.501300	2.631900	4.750200
H	-7.122000	-0.422600	2.609800
C	3.382200	-2.487300	4.333400
C	1.775600	-1.957800	-5.392900
C	5.775700	0.902800	0.982800
C	-1.775600	1.957800	-5.392900
C	-3.382200	2.487300	4.333400
C	-5.775700	-0.902800	0.982800
H	3.080700	-2.526400	5.381200
H	2.830700	-2.080100	-5.643200
H	6.536400	0.804800	0.206800
H	-2.830700	2.080100	-5.643200
H	-3.080700	2.526400	5.381200
H	-6.536400	-0.804800	0.206800
C	2.405200	-2.382700	3.337500
C	1.353500	-2.071800	-4.062500
C	4.467300	1.247900	0.621000
C	-1.353500	2.071800	-4.062500
C	-2.405200	2.382700	3.337500
C	-4.467300	-1.247900	0.621000
C	2.801400	-2.340300	1.984100
C	-0.002800	-1.910800	-3.738000
C	3.486500	1.374300	1.630500
C	0.002800	1.910800	-3.738000
C	-2.801400	2.340300	1.984100
C	-3.486500	-1.374300	1.630500
C	-2.834400	-1.307500	4.048100
C	4.597000	-2.335100	0.235200
C	2.371700	1.492600	-4.391500
C	-4.597000	2.335100	0.235200
C	2.834400	1.307500	4.048100
C	-2.371700	-1.492600	-4.391500
H	-3.181800	-1.139200	5.071800
H	5.676100	-2.342800	0.055500
H	3.073300	1.323400	-5.212400
H	-5.676100	2.342800	0.055500
H	3.181800	1.139200	5.071800
H	-3.073300	-1.323400	-5.212400
Hf	-0.232500	-1.911500	1.944300
Hf	1.447000	-2.110200	-1.070500
Hf	1.992200	1.691200	-1.071600
Hf	-1.447000	2.110200	-1.070500
Hf	0.232500	1.911500	1.944300
Hf	-1.992200	-1.691200	-1.071600
N	-1.578400	-1.631500	3.887500
N	3.813700	-2.276200	-0.808400
N	2.889000	1.542100	-3.161300
N	-3.813700	2.276200	-0.808400
N	1.578400	1.631500	3.887500
N	-2.889000	-1.542100	-3.161300
O	0.321500	2.413100	-0.046700
O	-0.321500	-2.413100	-0.046700
O	0.000000	0.000000	1.923500
O	1.602300	-0.198600	-0.962500
O	-1.602300	0.198600	-0.962500
O	1.068700	-2.334300	3.561500
O	2.184700	-2.346300	-3.012300
O	4.059200	1.485400	-0.642900
O	-2.184700	2.346300	-3.012300
O	-1.068700	2.334300	3.561500
O	-4.059200	-1.485400	-0.642900
O	-2.269700	-1.728000	1.187900
O	1.782900	-2.270300	1.107600
O	0.294600	2.063300	-2.411900
O	-1.782900	2.270300	1.107600
O	2.269700	1.728000	1.187900
O	-0.294600	-2.063300	-2.411900
O	-0.902700	-1.713900	5.110900
O	4.536400	-2.215800	-2.003700
O	4.309100	1.347600	-3.237200
O	-4.536400	2.215800	-2.003700
O	0.902700	1.713900	5.110900
O	-4.309100	-1.347600	-3.237200
H	0.030700	-1.941800	4.811600
H	3.790200	-2.208100	-2.685500
H	4.560900	1.298700	-2.275700
H	-3.790200	2.208100	-2.685500
H	-0.030700	1.941800	4.811600
H	-4.560900	-1.298700	-2.275700
O	-0.812700	-4.160800	2.248700
O	1.616700	-4.454300	-0.889500
O	2.568700	3.984800	-0.912400
O	-1.616700	4.454300	-0.889500
O	0.812700	4.160800	2.248700
O	-2.568700	-3.984800	-0.912400
H	-1.658100	-4.449000	1.852200
H	1.490000	-4.803600	0.014200
H	1.989200	4.679100	-1.279800
H	-1.490000	4.803600	0.014200
H	1.658100	4.449000	1.852200
H	-1.989200	-4.679100	-1.279800
H	-0.806300	-4.533800	3.151000
H	2.400200	-4.925000	-1.233500
H	3.479100	4.265900	-1.125500
H	-2.400200	4.925000	-1.233500
H	0.806300	4.533800	3.151000
H	-3.479100	-4.265900	-1.125500

Title:	Hf6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216349
Program:	ADF 2019
Author:	Bandeira, Nuno
Formula:	C42H42Hf6N6O29
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc revPBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.53000	Å
Dielectric Constant (EPSL)	32.60000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

Factor
Cpu	102023.32
System	294.71
Elapsed	103389.76

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Timing

Charge:	2
Multiplicity:	1